نتایج جستجو برای: efg

تعداد نتایج: 324  

2015
Amy Greenwald Jiacui Li Eric Sodomka

We present a framework to solve for best responses and equilibria in an extensive-form game (EFG) of imperfect information by transforming the game into a set of Markov decision processes (MDPs), and then applying simulation-based reinforcement learning to those MDPs. More specifically, we first transform a turn-taking partially observable Markov game (TT-POMG) into a set (one per player) of pa...

Journal: :Journal of computational chemistry 2008
Alexander V. Larin I. K. Sakodynskaya D. N. Trubnikov

Electrostatic potential (EP), electric field (EF), and electric field gradient (EFG) values are calculated in periodic models of magnesium substituted phillipsite (MgPHI) zeolite forms using periodic DFT (PDFT) hybrid B3LYP level with fourteen different basis sets. Relative root mean square differences between the EP, EF, or EFG values estimated between different basis sets are evaluated in sev...

2008
Seung-baek Ryu Satyendra K. Das Tilman Butz Werner Schmitz Christian Spiel Peter Blaha Karlheinz Schwarz

The nuclear quadrupole interaction of the first excited I=1 state of Sc in the anatase and rutile modifications of bulk TiO2 was determined by time-differential perturbed-angular correlation of rays. New LaBr3 Ce scintillators with excellent energy resolution allowed us to separate the 68 and 78 keV lines of the cascade. For anatase, an almost axially symmetric electric field gradient EFG with ...

2012
Michael H. Palmer

Ab initio calculations of electric field gradients (EFG) and conversion to nuclear quadrupole coupling constants (NQCC) are described, with particular reference to N and l 0 , ' 'B . The correlation of EFG and NQCC for a series of boranes leads to the value 8.32 MHz/a.u. (0.0354 barn) for Q( n B). The structural variations of these microwave and single molecule calculations of 10, n B NQCC are ...

Journal: :Biophysical chemistry 2008
Hadi Behzadi David van der Spoel Mehdi D Esrafili Gholam Abbas Parsafar Nasser L Hadipour

Theoretical calculations of structural parameters, 57Fe, 14N and 17 O electric field gradient (EFG) tensors for full size-hemin group have been carried out using density functional theory. These calculations are intended to shed light on the difference between the geometry parameters, nuclear quadrupole coupling constants (QCC), and asymmetry parameters (eta Q) found in three spin states of hem...

1999
G. Seewald E. Hagn E. Zech A. Burchard

The ISOLDE Collaboration CERN, CH-1211 Geneva 23, Switzerland (Received 19 March 1998; revised manuscript received 19 October 1998) The electric quadrupole interaction of 191Pt (I ­ 3y2; T1y2 ­ 2.9 d) in an Fe single crystal was measured for magnetization M parallel to the crystallographic [100], [110], and [111] axes. For M k f111g and [110] the distribution of the electric field gradient (EFG...

Journal: :Solid state nuclear magnetic resonance 1997
H Koller E L Meijer R A van Santen

The electric field gradient (EFG) has been calculated in zeolite clusters at the aluminium site surrounded by four SiO4 tetrahedra. Density functional theory (DFT) with the 6-31G** basis set has been employed. Formation of a Brønsted acid site by protonation of one oxygen atom of the AlO4 tetrahedron perturbs the coordination of aluminium, i.e., the corresponding Al-O bond is considerably weake...

2012
M. J. Ponnambalam

The electric field gradients (EFG) in aluminium due to a monovacancy and the interstitial muon are evaluated. The valence effect EFG q is calculated using perturbed electron density ön(r) values obtained from density functional theory in an analytic expression which is valid at all distances from the impurity. The size effect E F G q is evaluated using a new oscillatory form for the near neighb...

Chloride-induced corrosion is a key factor in the premature corrosion of concrete structures exposed to a marine environment. Fick's second law of diffusion is the dominant equation to model diffusion of chloride ions. This equation is traditionally solved by Finite Element Method (FEM) and Finite Difference Method (FDM). Although these methods are robust and efficient, they may face some numer...

2001
J.-w. Jeong A. Rohatgi M. D. Rosenblum J. P. Kalejs

for three different back surface recombination velocities (BSRV). The calculations reveal that the carrier lifetime limits the screen-printed (SP) EFG Si cell efficiency for lifetimes below -30 /-Is. For a 300 /-1m thick device, the carrier lifetime should be greater than 30 /-Is to realize the full benefit of a low BSRV. Therefore, lifetime enhancement is essential for achieving high efficienc...

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